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CHEMDIV-ZINC04759446

 MMsINC code: MMs00947764
Type: Neutral
Formula: C19H21BrN2O4S
SMILES:   Brc1cc(S(=O)(=O)NCc2ccccc2OC)c2N(C(=O)C)C(Cc2c1)C
InChI:   InChI=1/C19H21BrN2O4S/c1-12-8-15-9-16(20)10-18(19(15)22(12)13(2)23)27(24,25)21-11-14-6-4-5-7-17(14)26-3/h4-7,9-10,12,21H,8,11H2,1-3H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=176.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.357 g/mol  logS: -4.74607  SlogP: 3.50007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657124  Sterimol/B1: 2.94967  Sterimol/B2: 4.29434  Sterimol/B3: 5.05492
  Sterimol/B4: 6.73711  Sterimol/L: 16.7932 
 
 Surface and Volume Properties
  Accessible surface: 632.117  Positive charged surface: 351.579  Negative charged surface: 280.538  Volume: 367
  Hydrophobic surface: 536.548  Hydrophilic surface: 95.569
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.